
 CHEMBL1209249

 54 58  0  0  0  0  0  0  0  0999 V2000
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    3.5662    2.2381    0.0015 C   0  0  0  0  0
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    3.5184    4.9030    0.7565 C   0  0  0  0  0
    3.7053    3.9280    1.7613 C   0  0  0  0  0
    3.8102    4.2221    3.1483 C   0  0  0  0  0
    4.1092    3.2410    4.0942 C   0  0  0  0  0
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    4.1662    1.6099    2.3366 C   0  0  0  0  0
    3.8001    2.5698    1.3585 C   0  0  0  0  0
    3.6030    6.3688    0.9277 C   0  0  0  0  0
    4.5699    6.9873    1.7233 C   0  0  0  0  0
    4.7158    8.3278    1.8843 N   0  0  0  0  0
    3.8838    9.1160    1.1755 C   0  0  0  0  0
    2.9124    8.6257    0.3229 C   0  0  0  0  0
    2.7729    7.2422    0.2057 C   0  0  0  0  0
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    0.8722    1.5358    0.0055 H   0  0  0  0  0
    0.2979   -0.1321   -0.0284 H   0  0  0  0  0
    0.9733    0.5978   -1.4892 H   0  0  0  0  0
    2.4608   -0.0050    1.1223 H   0  0  0  0  0
    1.8629   -2.0635   -0.1326 H   0  0  0  0  0
    3.6060   -1.8212   -0.0139 H   0  0  0  0  0
    4.8962   -1.0665   -1.9110 H   0  0  0  0  0
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    4.7308    1.3658   -2.1980 H   0  0  0  0  0
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    3.6494    5.2325    3.5191 H   0  0  0  0  0
    4.1966    3.5042    5.1454 H   0  0  0  0  0
    4.5866    1.1689    4.4037 H   0  0  0  0  0
    4.3559    0.5795    2.0420 H   0  0  0  0  0
    5.3105    6.4077    2.2689 H   0  0  0  0  0
    4.0312   10.1844    1.3048 H   0  0  0  0  0
    2.2848    9.3003   -0.2485 H   0  0  0  0  0
    2.0235    6.8445   -0.4774 H   0  0  0  0  0
    2.0389    0.1644   -4.2456 H   0  0  0  0  0
    1.9278    0.2763   -6.7051 H   0  0  0  0  0
    1.5714   -1.7882   -8.0325 H   0  0  0  0  0
    1.3482   -3.9783   -6.8856 H   0  0  0  0  0
    1.5356   -4.1126   -4.4186 H   0  0  0  0  0
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  1 34  1  0  0  0
  2  7  1  0  0  0
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  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
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  6 40  1  0  0  0
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  7  8  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1209249

>  <PubChem CID>
49862312

>  <Formula>
C25H23N5O

>  <Molecular Weight>
409.493000

>  <IUPAC Name>
[(3R)-3-methyl-4-(4-pyridin-3-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CN(CCN1C2=NN=C(C3=CC=CC=C32)C4=CN=CC=C4)C(=O)C5=CC=CC=C5

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NN=C(C3=CC=CC=C32)C4=CN=CC=C4)C(=O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C25H23N5O/c1-18-17-29(25(31)19-8-3-2-4-9-19)14-15-30(18)24-22-12-6-5-11-21(22)23(27-28-24)20-10-7-13-26-16-20/h2-13,16,18H,14-15,17H2,1H3/t18-/m1/s1

>  <InChI Key>
AKOJLDAHTHCOQS-GOSISDBHSA-N

